[3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate

C22H29NO4 — CID 59030300

IUPAC[3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate
SMILESCCc1cc(C)cc(C)c1C1=C(OC(C)=O)C2(CCC(OC)CC2)NC1=O
InChIInChI=1S/C22H29NO4/c1-6-16-12-13(2)11-14(3)18(16)19-20(27-15(4)24)22(23-21(19)25)9-7-17(26-5)8-10-22/h11-12,17H,6-10H2,1-5H3,(H,23,25)
InChIKeyZXESLEFXBUNFSD-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.60
Rot. Bonds4

About [3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate

[3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate (PubChem CID 59030300) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is [3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate.

Molecular Properties

Compound Name[3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate
PubChem CID59030300
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name[3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate
SMILESCCc1cc(C)cc(C)c1C1=C(OC(C)=O)C2(CCC(OC)CC2)NC1=O
InChIInChI=1S/C22H29NO4/c1-6-16-12-13(2)11-14(3)18(16)19-20(27-15(4)24)22(23-21(19)25)9-7-17(26-5)8-10-22/h11-12,17H,6-10H2,1-5H3,(H,23,25)
InChIKeyZXESLEFXBUNFSD-UHFFFAOYSA-N
XLogP3.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate?
The IUPAC name of [3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate (CID 59030300) is [3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate.
What is the SMILES notation for [3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate?
The canonical SMILES for [3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate is CCc1cc(C)cc(C)c1C1=C(OC(C)=O)C2(CCC(OC)CC2)NC1=O.
What is the InChIKey of [3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate?
The InChIKey is ZXESLEFXBUNFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-6-16-12-13(2)11-14(3)18(16)19-20(27-15(4)24)22(23-21(19)25)9-7-17(26-5)8-10-22/h11-12,17H,6-10H2,1-5H3,(H,23,25).
What are the key properties of [3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate?
[3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate has a molecular weight of 371.48 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate is sourced from PubChem (CID 59030300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).